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PUBCHEM-ZINC05908196

 MMsINC code: MMs03439752
Type: Ionized
Formula: C12H20NO2+
SMILES:   O(C)c1ccccc1C[NH2+]C(CC)CO
InChI:   InChI=1/C12H19NO2/c1-3-11(9-14)13-8-10-6-4-5-7-12(10)15-2/h4-7,11,13-14H,3,8-9H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -1.47781  SlogP: 0.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805576  Sterimol/B1: 2.55488  Sterimol/B2: 3.6281  Sterimol/B3: 4.21018
  Sterimol/B4: 5.80736  Sterimol/L: 13.3143 
 
 Surface and Volume Properties
  Accessible surface: 457.508  Positive charged surface: 352.723  Negative charged surface: 104.785  Volume: 229.875
  Hydrophobic surface: 381.55  Hydrophilic surface: 75.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs03439751
PUBCHEM-ZINC05908196